data_EKU
#

_chem_comp.id                                   EKU
_chem_comp.name                                 "1,3,5,8-tetrakis(oxidanyl)xanthen-9-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H8 O6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-01-08
_chem_comp.pdbx_modified_date                   2021-10-01
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       260.199
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    EKU
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       6LN1
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
EKU  C1   C1   C  0  1  Y  N  N  20.762  -0.291  23.984   3.479   0.472   0.141  C1   EKU   1  
EKU  C2   C2   C  0  1  Y  N  N  21.949  -0.322  23.215   2.312   1.206   0.030  C2   EKU   2  
EKU  C3   C3   C  0  1  Y  N  N  22.995  -1.125  23.642   1.090   0.539  -0.120  C3   EKU   3  
EKU  C4   C4   C  0  1  N  N  N  24.291  -1.237  22.902  -0.177   1.287  -0.217  C4   EKU   4  
EKU  C5   C5   C  0  1  Y  N  N  25.319  -2.136  23.440  -1.411   0.487  -0.076  C5   EKU   5  
EKU  C6   C6   C  0  1  Y  N  N  25.120  -2.900  24.633  -1.312  -0.911  -0.139  C6   EKU   6  
EKU  C    C7   C  0  1  Y  N  N  20.686  -1.070  25.131   3.434  -0.917   0.098  C    EKU   7  
EKU  O    O1   O  0  1  N  N  N  19.537  -1.106  25.934   4.584  -1.629   0.206  O    EKU   8  
EKU  C10  C8   C  0  1  Y  N  N  27.316  -3.846  24.436  -3.691  -1.058   0.198  C10  EKU   9  
EKU  C11  C9   C  0  1  Y  N  N  27.512  -3.134  23.332  -3.787   0.323   0.254  C11  EKU  10  
EKU  C12  C10  C  0  1  Y  N  N  26.577  -2.297  22.809  -2.652   1.103   0.117  C12  EKU  11  
EKU  C7   C11  C  0  1  Y  N  N  22.874  -1.902  24.792   1.045  -0.865  -0.175  C7   EKU  12  
EKU  C8   C12  C  0  1  Y  N  N  21.726  -1.868  25.516   2.227  -1.582  -0.054  C8   EKU  13  
EKU  C9   C13  C  0  1  Y  N  N  26.134  -3.755  25.112  -2.470  -1.676   0.003  C9   EKU  14  
EKU  O1   O2   O  0  1  N  N  N  22.204   0.389  22.044   2.351   2.562   0.068  O1   EKU  15  
EKU  O2   O3   O  0  1  N  N  N  23.887  -2.735  25.288  -0.124  -1.518  -0.340  O2   EKU  16  
EKU  O3   O4   O  0  1  N  N  N  25.903  -4.494  26.290  -2.397  -3.033  -0.051  O3   EKU  17  
EKU  O4   O5   O  0  1  N  N  N  26.898  -1.618  21.629  -2.742   2.457   0.170  O4   EKU  18  
EKU  O5   O6   O  0  1  N  N  N  24.570  -0.527  21.729  -0.204   2.490  -0.401  O5   EKU  19  
EKU  H1   H1   H  0  1  N  N  N  19.929   0.328  23.684   4.427   0.978   0.256  H1   EKU  20  
EKU  H    H2   H  0  1  N  N  N  19.681  -1.693  26.667   4.820  -1.860   1.115  H    EKU  21  
EKU  H5   H3   H  0  1  N  N  N  28.095  -4.499  24.800  -4.582  -1.659   0.308  H5   EKU  22  
EKU  H6   H4   H  0  1  N  N  N  28.461  -3.224  22.825  -4.748   0.791   0.404  H6   EKU  23  
EKU  H3   H5   H  0  1  N  N  N  21.634  -2.477  26.403   2.208  -2.661  -0.088  H3   EKU  24  
EKU  H2   H6   H  0  1  N  N  N  23.079   0.187  21.735   2.266   2.933   0.957  H2   EKU  25  
EKU  H4   H7   H  0  1  N  N  N  25.032  -4.304  26.618  -2.250  -3.454   0.807  H4   EKU  26  
EKU  H7   H8   H  0  1  N  N  N  26.167  -1.069  21.370  -2.645   2.823   1.060  H7   EKU  27  
#   #
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
EKU  O4   C12  SING  N  N   1  
EKU  O5   C4   DOUB  N  N   2  
EKU  O1   C2   SING  N  N   3  
EKU  C12  C11  DOUB  Y  N   4  
EKU  C12  C5   SING  Y  N   5  
EKU  C4   C5   SING  N  N   6  
EKU  C4   C3   SING  N  N   7  
EKU  C2   C3   DOUB  Y  N   8  
EKU  C2   C1   SING  Y  N   9  
EKU  C11  C10  SING  Y  N  10  
EKU  C5   C6   DOUB  Y  N  11  
EKU  C3   C7   SING  Y  N  12  
EKU  C1   C    DOUB  Y  N  13  
EKU  C10  C9   DOUB  Y  N  14  
EKU  C6   C9   SING  Y  N  15  
EKU  C6   O2   SING  N  N  16  
EKU  C7   O2   SING  N  N  17  
EKU  C7   C8   DOUB  Y  N  18  
EKU  C9   O3   SING  N  N  19  
EKU  C    C8   SING  Y  N  20  
EKU  C    O    SING  N  N  21  
EKU  C1   H1   SING  N  N  22  
EKU  O    H    SING  N  N  23  
EKU  C10  H5   SING  N  N  24  
EKU  C11  H6   SING  N  N  25  
EKU  C8   H3   SING  N  N  26  
EKU  O1   H2   SING  N  N  27  
EKU  O3   H4   SING  N  N  28  
EKU  O4   H7   SING  N  N  29  
#   #
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
EKU  InChI             InChI                 1.03   "InChI=1S/C13H8O6/c14-5-3-8(17)10-9(4-5)19-13-7(16)2-1-6(15)11(13)12(10)18/h1-4,14-17H"  
EKU  InChIKey          InChI                 1.03   MPXAWSABMVLIBU-UHFFFAOYSA-N  
EKU  SMILES_CANONICAL  CACTVS                3.385  "Oc1cc(O)c2C(=O)c3c(O)ccc(O)c3Oc2c1"  
EKU  SMILES            CACTVS                3.385  "Oc1cc(O)c2C(=O)c3c(O)ccc(O)c3Oc2c1"  
EKU  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(c2c(c1O)C(=O)c3c(cc(cc3O2)O)O)O"  
EKU  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(c2c(c1O)C(=O)c3c(cc(cc3O2)O)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          EKU
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "1,3,5,8-tetrakis(oxidanyl)xanthen-9-one"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
EKU  "Create component"  2020-01-08  PDBJ  
EKU  "Initial release"   2021-10-06  RCSB  
##
